2-[(4aR,7aS)-4-[(2-ethylphenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 699219
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(CC)cccc3)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: CCc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-4-15-7-5-6-8-16(15)11-21-9-10-22(12-19(23)20(2)3)18-14-26(24,25)13-17(18)21/h5-8,17-18H,4,9-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: VBHMARUSUBFSAI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(2-ethylphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4aR,7aS)-4-[(2-ethylphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• 别名: 2-[(4aR*,7aS*)-4-(2-ethylbenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0022194579
• LogD (pH = 7.4): 0.6012421
• Log P: 0.618036
• 摩尔折射率: 102.9354 cm^3
• 极化性: 41.170414 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.88
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5